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2396-63-6 molecular structure
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hepta-1,6-diyne

ChemBase ID: 151212
Molecular Formular: C7H8
Molecular Mass: 92.13842
Monoisotopic Mass: 92.06260026
SMILES and InChIs

SMILES:
C#CCCCC#C
Canonical SMILES:
C#CCCCC#C
InChI:
InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
InChIKey:
RSPZSDWVQWRAEF-UHFFFAOYSA-N

Cite this record

CBID:151212 http://www.chembase.cn/molecule-151212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hepta-1,6-diyne
IUPAC Traditional name
hepta-1,6-diyne
Synonyms
1,6-Heptadiyne
1,6-庚二炔
CAS Number
2396-63-6
EC Number
219-253-5
MDL Number
MFCD00014925
Beilstein Number
1731756
PubChem SID
162245369
24865453
PubChem CID
337121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 337121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.961397  LogD (pH = 7.4) 1.961397 
Log P 1.961397  Molar Refractivity 30.9324 cm3
Polarizability 11.454812 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
109-111°C expand Show data source
111.5 °C(lit.) expand Show data source
Flash Point
48.2 °F expand Show data source
9 °C expand Show data source
9°C(48°F) expand Show data source
Density
0.805 g/mL at 25 °C(lit.) expand Show data source
0.810 expand Show data source
Refractive Index
1.4420 expand Show data source
n20/D 1.441(lit.) expand Show data source
RTECS
MI5600000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
UN Number
3295 expand Show data source
UN3295 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11 expand Show data source
11-65 expand Show data source
Safety Statements
16-29-33 expand Show data source
16-29-33-62 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H304-H303 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P243-P301+P330+P331-P315 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
HC≡C(CH2)3C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 407437 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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